N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 522192
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O3/c1-21(2)12-17(25)11-19(27-21)20(26)23(3)16-8-6-10-24(14-16)13-15-7-4-5-9-18(15)22/h4-5,7,9,11,16H,6,8,10,12-14H2,1-3H3
• InChIKey: KIVIWCWCLQUJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,6,6-trimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.3735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3165945
• LogD (pH = 7.4): 2.4365056
• Log P: 2.510168
• Molar Refractivity: 103.7489 cm^3
• Polarizability: 39.42079 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -2.65
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4